TY - JOUR
T1 - Amyloid-β/Drug Interactions from Computer Simulations and Cell-Based Assays
AU - Nguyen, Phuong H.
AU - Del Castillo-frias, Maria P.
AU - Berthoumieux, Olivia
AU - Faller, Peter
AU - Doig, Andrew J.
AU - Derreumaux, Philippe
AU - Avila, J.
AU - Moreira, P.i.
A2 - Perry, G.
A2 - Sorensen, A.a.
A2 - Tabaton, M.
PY - 2018/6/12
Y1 - 2018/6/12
N2 - Targeting the early oligomers formed by the amyloid-β (Aβ) peptide of 40 and 42 amino acids is considered one promising therapeutic approach for Alzheimer’s disease (AD). In vitro experiments and computer simulations are often used in synergy to reveal the modes of interactions of drugs. In this account, we present our contribution to understanding how small molecules bind to Aβ40/Aβ42 peptides, based either on extensive coarse-grained and all-atom simulations, or a variety of experimental techniques. We conclude by offering several perspectives on the future of this field to design more efficient drugs.
AB - Targeting the early oligomers formed by the amyloid-β (Aβ) peptide of 40 and 42 amino acids is considered one promising therapeutic approach for Alzheimer’s disease (AD). In vitro experiments and computer simulations are often used in synergy to reveal the modes of interactions of drugs. In this account, we present our contribution to understanding how small molecules bind to Aβ40/Aβ42 peptides, based either on extensive coarse-grained and all-atom simulations, or a variety of experimental techniques. We conclude by offering several perspectives on the future of this field to design more efficient drugs.
U2 - 10.3233/JAD-179902
DO - 10.3233/JAD-179902
M3 - Article
SN - 1387-2877
VL - 64
SP - S659-S672
JO - Journal of Alzheimer's Disease
JF - Journal of Alzheimer's Disease
IS - s1
ER -